REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1nb3_1_K DATA FIRST_RESID 6 DATA SEQUENCE MIPGGLSEAK PATPEIQEIV DKVKPQLEEK TNETYXXGKL EAVQYKTQVV DATA SEQUENCE AGTNYYIKVR AGDXXXXXXX XXXXXXXXXX XXXXXXNKYM HLKVFKLPGN DATA SEQUENCE EDLVLTGYQD KNKDDELTGF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.288 176.300 -0.020 0.000 1.140 6 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 6 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 7 I N 1.084 121.641 120.570 -0.022 0.000 2.846 7 I HA 0.806 4.976 4.170 -0.000 0.000 0.307 7 I C -2.761 173.347 176.117 -0.016 0.000 1.053 7 I CA -2.391 58.898 61.300 -0.017 0.000 1.050 7 I CB 1.065 39.054 38.000 -0.017 0.000 1.239 7 I HN 0.506 nan 8.210 nan 0.000 0.439 8 P HA 0.285 nan 4.420 nan 0.000 0.262 8 P C 0.670 177.965 177.300 -0.009 0.000 1.199 8 P CA 1.256 64.350 63.100 -0.009 0.000 0.763 8 P CB 0.338 32.034 31.700 -0.006 0.000 0.790 9 G N 2.230 111.025 108.800 -0.008 0.000 2.157 9 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.248 9 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.248 9 G C 0.565 175.456 174.900 -0.015 0.000 0.979 9 G CA -0.269 44.828 45.100 -0.005 0.000 0.650 9 G HN 0.876 nan 8.290 nan 0.000 0.529 10 G N -0.873 107.910 108.800 -0.027 0.000 2.531 10 G HA2 0.681 4.641 3.960 -0.000 0.000 0.313 10 G HA3 0.681 4.641 3.960 -0.000 0.000 0.313 10 G C 0.284 175.145 174.900 -0.066 0.000 1.238 10 G CA -0.990 44.080 45.100 -0.050 0.000 0.994 10 G HN 0.557 nan 8.290 nan 0.000 0.493 11 L N 0.915 122.069 121.223 -0.116 0.000 2.395 11 L HA 0.300 4.640 4.340 -0.000 0.000 0.269 11 L C 1.271 178.089 176.870 -0.088 0.000 1.133 11 L CA -0.568 54.190 54.840 -0.136 0.000 0.812 11 L CB 1.262 43.159 42.059 -0.269 0.000 1.125 11 L HN 0.699 nan 8.230 nan 0.000 0.452 12 S N 1.124 116.788 115.700 -0.060 0.000 2.634 12 S HA 0.154 4.624 4.470 -0.000 0.000 0.261 12 S C -0.093 174.459 174.600 -0.079 0.000 1.271 12 S CA -0.699 57.470 58.200 -0.052 0.000 0.985 12 S CB 1.158 64.340 63.200 -0.029 0.000 0.968 12 S HN 0.631 nan 8.310 nan 0.000 0.568 13 E N 0.054 120.208 120.200 -0.077 0.000 2.404 13 E HA 0.433 4.783 4.350 -0.000 0.000 0.261 13 E C -0.032 176.487 176.600 -0.135 0.000 1.074 13 E CA -0.150 56.197 56.400 -0.088 0.000 0.917 13 E CB 0.508 30.167 29.700 -0.069 0.000 0.965 13 E HN 0.825 nan 8.360 nan 0.000 0.433 14 A N 3.484 126.220 122.820 -0.141 0.000 2.451 14 A HA 0.204 4.524 4.320 -0.000 0.000 0.266 14 A C -0.677 176.753 177.584 -0.258 0.000 1.119 14 A CA -0.117 51.800 52.037 -0.199 0.000 0.786 14 A CB 0.179 19.099 19.000 -0.133 0.000 1.061 14 A HN 0.412 nan 8.150 nan 0.000 0.503 15 K N 2.930 123.032 120.400 -0.497 0.000 2.185 15 K HA 0.673 4.993 4.320 -0.000 0.000 0.240 15 K C -2.931 173.500 176.600 -0.282 0.000 0.983 15 K CA -1.868 54.159 56.287 -0.435 0.000 0.873 15 K CB 0.654 32.806 32.500 -0.579 0.000 1.118 15 K HN 0.311 nan 8.250 nan 0.000 0.441 16 P HA 0.229 nan 4.420 nan 0.000 0.281 16 P C -1.143 176.313 177.300 0.260 0.000 1.264 16 P CA -0.658 62.495 63.100 0.089 0.000 0.824 16 P CB 1.021 32.758 31.700 0.061 0.000 1.092 17 A N 1.401 124.349 122.820 0.213 0.000 2.566 17 A HA 0.350 4.670 4.320 -0.000 0.000 0.245 17 A C 0.466 178.106 177.584 0.094 0.000 1.056 17 A CA 0.798 52.936 52.037 0.167 0.000 0.757 17 A CB -0.962 18.090 19.000 0.087 0.000 0.979 17 A HN 0.574 nan 8.150 nan 0.000 0.508 18 T N 1.086 115.645 114.554 0.009 0.000 2.823 18 T HA 0.568 4.918 4.350 -0.000 0.000 0.279 18 T C -2.052 172.595 174.700 -0.089 0.000 0.998 18 T CA -1.981 60.102 62.100 -0.029 0.000 0.994 18 T CB 1.734 70.573 68.868 -0.049 0.000 0.960 18 T HN 0.266 nan 8.240 nan 0.000 0.448 19 P HA -0.210 nan 4.420 nan 0.000 0.219 19 P C 1.337 178.575 177.300 -0.103 0.000 1.147 19 P CA 1.010 64.071 63.100 -0.066 0.000 0.821 19 P CB 0.202 31.876 31.700 -0.043 0.000 0.771 20 E N -0.443 119.677 120.200 -0.133 0.000 2.028 20 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 20 E C 1.855 178.298 176.600 -0.262 0.000 0.988 20 E CA 1.167 57.463 56.400 -0.173 0.000 0.799 20 E CB -0.291 29.305 29.700 -0.174 0.000 0.755 20 E HN 0.069 nan 8.360 nan 0.000 0.447 21 I N 1.327 121.691 120.570 -0.344 0.000 2.163 21 I HA -0.272 3.898 4.170 -0.000 0.000 0.243 21 I C 2.730 178.692 176.117 -0.259 0.000 1.085 21 I CA 1.350 62.388 61.300 -0.437 0.000 1.347 21 I CB -1.483 36.205 38.000 -0.520 0.000 1.044 21 I HN 0.248 nan 8.210 nan 0.000 0.408 22 Q N 1.169 120.872 119.800 -0.162 0.000 2.077 22 Q HA -0.260 4.080 4.340 -0.000 0.000 0.206 22 Q C 2.251 178.186 176.000 -0.108 0.000 0.989 22 Q CA 2.057 57.799 55.803 -0.102 0.000 0.853 22 Q CB -0.305 28.394 28.738 -0.065 0.000 0.907 22 Q HN 0.363 nan 8.270 nan 0.000 0.418 23 E N 0.216 120.345 120.200 -0.118 0.000 2.097 23 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 23 E C 1.886 178.415 176.600 -0.117 0.000 1.000 23 E CA 1.677 58.016 56.400 -0.103 0.000 0.804 23 E CB -0.279 29.361 29.700 -0.099 0.000 0.740 23 E HN 0.598 nan 8.360 nan 0.000 0.454 24 I N 0.115 120.577 120.570 -0.180 0.000 2.127 24 I HA -0.293 3.877 4.170 -0.000 0.000 0.241 24 I C 2.664 178.712 176.117 -0.115 0.000 1.075 24 I CA 0.911 62.100 61.300 -0.186 0.000 1.334 24 I CB -0.589 37.196 38.000 -0.359 0.000 1.040 24 I HN -0.035 nan 8.210 nan 0.000 0.405 25 V N 1.309 121.155 119.914 -0.113 0.000 2.231 25 V HA -0.355 3.765 4.120 -0.000 0.000 0.248 25 V C 2.213 178.275 176.094 -0.053 0.000 1.054 25 V CA 2.434 64.693 62.300 -0.069 0.000 1.015 25 V CB -0.695 31.092 31.823 -0.060 0.000 0.638 25 V HN 0.429 nan 8.190 nan 0.000 0.444 26 D N -0.198 120.170 120.400 -0.053 0.000 2.137 26 D HA -0.249 4.391 4.640 -0.000 0.000 0.189 26 D C 2.111 178.394 176.300 -0.029 0.000 0.998 26 D CA 1.845 55.822 54.000 -0.037 0.000 0.839 26 D CB -0.510 40.269 40.800 -0.036 0.000 0.962 26 D HN 0.412 nan 8.370 nan 0.000 0.446 27 K N 0.483 120.863 120.400 -0.034 0.000 2.228 27 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 27 K C 1.677 178.271 176.600 -0.011 0.000 1.045 27 K CA 0.891 57.164 56.287 -0.023 0.000 0.931 27 K CB 0.059 32.542 32.500 -0.029 0.000 0.727 27 K HN 0.021 nan 8.250 nan 0.000 0.458 28 V N 0.563 120.468 119.914 -0.014 0.000 3.174 28 V HA -0.075 4.045 4.120 -0.000 0.000 0.254 28 V C 2.105 178.199 176.094 -0.000 0.000 1.120 28 V CA 0.908 63.208 62.300 0.000 0.000 1.114 28 V CB -0.030 31.795 31.823 0.004 0.000 0.756 28 V HN 0.336 nan 8.190 nan 0.000 0.467 29 K N 0.864 121.258 120.400 -0.010 0.000 2.059 29 K HA -0.231 4.089 4.320 -0.000 0.000 0.212 29 K C -0.324 176.290 176.600 0.023 0.000 1.050 29 K CA 2.129 58.413 56.287 -0.004 0.000 0.927 29 K CB -1.030 31.472 32.500 0.003 0.000 0.714 29 K HN 0.352 nan 8.250 nan 0.000 0.447 30 P HA -0.204 nan 4.420 nan 0.000 0.216 30 P C 0.879 178.195 177.300 0.027 0.000 1.157 30 P CA 1.648 64.762 63.100 0.023 0.000 0.880 30 P CB -0.001 31.708 31.700 0.016 0.000 0.791 31 Q N -1.255 118.562 119.800 0.028 0.000 2.167 31 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 31 Q C 2.192 178.209 176.000 0.029 0.000 0.970 31 Q CA 0.858 56.683 55.803 0.037 0.000 0.855 31 Q CB -0.662 28.106 28.738 0.050 0.000 0.911 31 Q HN 0.284 nan 8.270 nan 0.000 0.438 32 L N 0.765 121.991 121.223 0.005 0.000 2.046 32 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 32 L C 1.895 178.751 176.870 -0.023 0.000 1.077 32 L CA 1.526 56.325 54.840 -0.068 0.000 0.747 32 L CB -0.092 41.896 42.059 -0.118 0.000 0.896 32 L HN 0.309 nan 8.230 nan 0.000 0.432 33 E N -0.325 119.910 120.200 0.058 0.000 2.072 33 E HA -0.196 4.154 4.350 -0.000 0.000 0.190 33 E C 1.069 177.673 176.600 0.006 0.000 0.982 33 E CA 0.683 57.108 56.400 0.042 0.000 0.803 33 E CB 0.005 29.730 29.700 0.041 0.000 0.755 33 E HN 0.488 nan 8.360 nan 0.000 0.453 34 E N 0.533 120.743 120.200 0.017 0.000 2.379 34 E HA -0.016 4.334 4.350 -0.000 0.000 0.209 34 E C 0.423 177.044 176.600 0.035 0.000 1.284 34 E CA 0.222 56.634 56.400 0.021 0.000 1.333 34 E CB 0.167 29.883 29.700 0.026 0.000 1.307 34 E HN 0.137 nan 8.360 nan 0.000 0.441 35 K N -1.932 118.483 120.400 0.026 0.000 2.948 35 K HA -0.018 4.302 4.320 -0.000 0.000 0.182 35 K C 1.636 178.259 176.600 0.038 0.000 1.750 35 K CA 0.671 56.996 56.287 0.064 0.000 1.390 35 K CB 0.388 32.961 32.500 0.121 0.000 1.986 35 K HN 0.055 nan 8.250 nan 0.000 0.628 36 T N -0.840 113.684 114.554 -0.051 0.000 3.081 36 T HA 0.065 4.415 4.350 -0.000 0.000 0.250 36 T C 0.711 175.385 174.700 -0.043 0.000 1.100 36 T CA 0.744 62.816 62.100 -0.046 0.000 1.038 36 T CB -0.080 68.743 68.868 -0.075 0.000 0.962 36 T HN 0.275 nan 8.240 nan 0.000 0.516 37 N N 0.574 119.252 118.700 -0.036 0.000 2.732 37 N HA -0.210 4.530 4.740 -0.000 0.000 0.250 37 N C 0.065 175.521 175.510 -0.090 0.000 1.097 37 N CA 1.222 54.246 53.050 -0.042 0.000 0.812 37 N CB -0.943 37.531 38.487 -0.022 0.000 1.148 37 N HN 0.807 nan 8.380 nan 0.000 0.572 38 E N -1.349 118.756 120.200 -0.158 0.000 4.126 38 E HA 0.449 4.799 4.350 -0.000 0.000 0.314 38 E C -0.558 175.866 176.600 -0.293 0.000 1.438 38 E CA 0.150 56.373 56.400 -0.295 0.000 1.682 38 E CB 0.724 30.081 29.700 -0.573 0.000 1.454 38 E HN 0.123 nan 8.360 nan 0.000 0.810 39 T N 0.743 115.034 114.554 -0.439 0.000 3.755 39 T HA 0.234 4.584 4.350 -0.000 0.000 0.327 39 T C -1.637 172.878 174.700 -0.308 0.000 0.801 39 T CA -0.427 61.522 62.100 -0.252 0.000 1.026 39 T CB -0.191 68.597 68.868 -0.133 0.000 1.040 39 T HN 0.281 nan 8.240 nan 0.000 0.470 44 K N 1.603 122.016 120.400 0.023 0.000 2.263 44 K HA 0.600 4.920 4.320 -0.000 0.000 0.282 44 K C -0.679 175.916 176.600 -0.008 0.000 1.089 44 K CA -0.448 55.843 56.287 0.006 0.000 0.907 44 K CB 1.341 33.840 32.500 -0.003 0.000 1.148 44 K HN 0.269 nan 8.250 nan 0.000 0.470 45 L N 3.013 124.226 121.223 -0.016 0.000 2.319 45 L HA 0.200 4.540 4.340 -0.000 0.000 0.280 45 L C 0.172 177.020 176.870 -0.037 0.000 1.099 45 L CA -0.149 54.662 54.840 -0.049 0.000 0.828 45 L CB 0.925 42.933 42.059 -0.085 0.000 1.150 45 L HN 0.760 nan 8.230 nan 0.000 0.442 46 E N 3.516 123.696 120.200 -0.034 0.000 2.155 46 E HA 0.489 4.839 4.350 -0.000 0.000 0.264 46 E C -0.821 175.786 176.600 0.012 0.000 0.886 46 E CA -0.878 55.514 56.400 -0.012 0.000 0.752 46 E CB 1.625 31.322 29.700 -0.006 0.000 1.133 46 E HN 0.665 nan 8.360 nan 0.000 0.414 47 A N 3.668 126.493 122.820 0.008 0.000 2.492 47 A HA 0.248 4.568 4.320 -0.000 0.000 0.254 47 A C 0.426 178.047 177.584 0.062 0.000 1.091 47 A CA -0.203 51.850 52.037 0.028 0.000 0.768 47 A CB 0.709 19.700 19.000 -0.016 0.000 1.028 47 A HN 0.566 nan 8.150 nan 0.000 0.498 48 V N 1.846 121.823 119.914 0.105 0.000 3.431 48 V HA 0.210 4.330 4.120 -0.000 0.000 0.255 48 V C 0.471 176.641 176.094 0.127 0.000 1.403 48 V CA 1.101 63.470 62.300 0.115 0.000 1.101 48 V CB -0.071 31.838 31.823 0.142 0.000 0.891 48 V HN 0.934 nan 8.190 nan 0.000 0.446 49 Q N 0.110 119.998 119.800 0.147 0.000 2.435 49 Q HA 0.536 4.876 4.340 -0.000 0.000 0.282 49 Q C -2.072 174.041 176.000 0.190 0.000 1.020 49 Q CA -0.729 55.147 55.803 0.122 0.000 0.820 49 Q CB 2.817 31.584 28.738 0.047 0.000 1.436 49 Q HN 0.364 nan 8.270 nan 0.000 0.395 50 Y N -0.714 119.603 120.300 0.029 0.000 2.609 50 Y HA 0.716 5.266 4.550 -0.000 0.000 0.336 50 Y C -1.918 174.024 175.900 0.069 0.000 1.129 50 Y CA -1.004 57.129 58.100 0.054 0.000 1.040 50 Y CB 1.594 40.086 38.460 0.053 0.000 1.310 50 Y HN 0.511 nan 8.280 nan 0.000 0.460 51 K N 1.378 121.838 120.400 0.100 0.000 2.426 51 K HA 0.690 5.010 4.320 -0.000 0.000 0.251 51 K C -1.401 175.364 176.600 0.276 0.000 0.941 51 K CA -1.023 55.275 56.287 0.017 0.000 0.808 51 K CB 2.664 35.140 32.500 -0.041 0.000 1.265 51 K HN 0.881 nan 8.250 nan 0.000 0.432 52 T N 0.123 114.797 114.554 0.200 0.000 2.888 52 T HA 0.371 4.721 4.350 -0.000 0.000 0.284 52 T C -0.835 173.920 174.700 0.092 0.000 1.017 52 T CA -0.915 61.306 62.100 0.201 0.000 1.022 52 T CB 1.920 70.894 68.868 0.177 0.000 1.013 52 T HN 0.500 nan 8.240 nan 0.000 0.465 53 Q N 1.511 121.355 119.800 0.074 0.000 2.305 53 Q HA 0.535 4.875 4.340 -0.000 0.000 0.271 53 Q C -1.610 174.395 176.000 0.008 0.000 1.046 53 Q CA -0.751 55.083 55.803 0.052 0.000 0.798 53 Q CB 2.181 30.994 28.738 0.125 0.000 1.286 53 Q HN 0.589 nan 8.270 nan 0.000 0.435 54 V N 4.053 123.966 119.914 -0.001 0.000 2.649 54 V HA 0.445 4.565 4.120 -0.000 0.000 0.292 54 V C 0.598 176.702 176.094 0.017 0.000 1.055 54 V CA 0.027 62.321 62.300 -0.010 0.000 1.023 54 V CB 0.824 32.642 31.823 -0.009 0.000 0.992 54 V HN 0.716 nan 8.190 nan 0.000 0.480 55 V N 1.316 121.249 119.914 0.031 0.000 3.680 55 V HA 0.760 4.880 4.120 -0.000 0.000 0.312 55 V C 1.290 177.429 176.094 0.076 0.000 1.541 55 V CA -0.022 62.316 62.300 0.064 0.000 0.938 55 V CB 0.397 32.290 31.823 0.116 0.000 1.087 55 V HN 0.746 nan 8.190 nan 0.000 0.480 56 A N 0.427 123.322 122.820 0.126 0.000 1.859 56 A HA 0.180 4.500 4.320 -0.000 0.000 0.218 56 A C 1.722 179.372 177.584 0.110 0.000 1.209 56 A CA 3.089 55.206 52.037 0.132 0.000 0.639 56 A CB -1.480 17.643 19.000 0.206 0.000 0.835 56 A HN 1.746 nan 8.150 nan 0.000 0.450 57 G N -2.840 106.048 108.800 0.147 0.000 3.374 57 G HA2 0.490 4.450 3.960 -0.000 0.000 0.200 57 G HA3 0.490 4.450 3.960 -0.000 0.000 0.200 57 G C -0.349 174.479 174.900 -0.120 0.000 1.801 57 G CA 0.697 45.744 45.100 -0.087 0.000 0.842 57 G HN 0.442 nan 8.290 nan 0.000 0.688 58 T N 1.000 115.372 114.554 -0.303 0.000 2.916 58 T HA 0.504 4.854 4.350 -0.000 0.000 0.298 58 T C -1.130 173.346 174.700 -0.373 0.000 1.031 58 T CA -0.528 61.371 62.100 -0.335 0.000 0.993 58 T CB 1.787 70.340 68.868 -0.526 0.000 1.045 58 T HN 0.224 nan 8.240 nan 0.000 0.454 59 N N 1.132 119.706 118.700 -0.210 0.000 2.487 59 N HA 0.490 5.230 4.740 -0.000 0.000 0.292 59 N C -1.523 173.863 175.510 -0.207 0.000 1.108 59 N CA -0.393 52.580 53.050 -0.129 0.000 0.956 59 N CB 0.860 39.355 38.487 0.013 0.000 1.176 59 N HN 0.518 nan 8.380 nan 0.000 0.484 60 Y N 1.742 121.964 120.300 -0.131 0.000 2.488 60 Y HA 0.281 4.831 4.550 -0.000 0.000 0.330 60 Y C -0.904 174.945 175.900 -0.086 0.000 1.013 60 Y CA -0.689 57.400 58.100 -0.018 0.000 1.304 60 Y CB 0.276 38.711 38.460 -0.042 0.000 1.098 60 Y HN 0.381 nan 8.280 nan 0.000 0.498 61 Y N 4.150 124.540 120.300 0.151 0.000 2.404 61 Y HA 0.508 5.058 4.550 -0.000 0.000 0.344 61 Y C 0.156 176.121 175.900 0.107 0.000 0.995 61 Y CA -0.808 57.326 58.100 0.056 0.000 1.201 61 Y CB 0.425 38.856 38.460 -0.049 0.000 1.151 61 Y HN 0.314 nan 8.280 nan 0.000 0.517 62 I N 3.502 124.196 120.570 0.207 0.000 2.498 62 I HA 0.348 4.518 4.170 -0.000 0.000 0.290 62 I C -0.455 175.751 176.117 0.148 0.000 1.032 62 I CA -1.286 60.119 61.300 0.174 0.000 1.073 62 I CB 2.040 40.113 38.000 0.123 0.000 1.251 62 I HN 0.418 nan 8.210 nan 0.000 0.426 63 K N 5.943 126.419 120.400 0.127 0.000 2.276 63 K HA 0.562 4.882 4.320 -0.000 0.000 0.285 63 K C -1.359 175.374 176.600 0.222 0.000 1.062 63 K CA -0.303 56.114 56.287 0.217 0.000 0.918 63 K CB 1.158 33.765 32.500 0.178 0.000 1.055 63 K HN 0.501 nan 8.250 nan 0.000 0.477 64 V N 5.017 125.076 119.914 0.241 0.000 2.555 64 V HA 0.379 4.499 4.120 -0.000 0.000 0.302 64 V C -0.254 175.912 176.094 0.120 0.000 1.038 64 V CA -0.923 61.460 62.300 0.138 0.000 0.887 64 V CB 1.545 33.397 31.823 0.047 0.000 0.991 64 V HN 0.788 nan 8.190 nan 0.000 0.434 65 R N 3.482 124.002 120.500 0.034 0.000 2.246 65 R HA 0.750 5.090 4.340 -0.000 0.000 0.332 65 R C -0.537 175.640 176.300 -0.204 0.000 0.974 65 R CA -0.138 55.829 56.100 -0.221 0.000 0.837 65 R CB 1.268 31.482 30.300 -0.143 0.000 1.145 65 R HN 0.850 nan 8.270 nan 0.000 0.467 66 A N 3.059 125.731 122.820 -0.246 0.000 2.322 66 A HA 0.708 5.028 4.320 -0.000 0.000 0.327 66 A C 0.674 178.173 177.584 -0.142 0.000 1.134 66 A CA -0.030 51.925 52.037 -0.138 0.000 0.831 66 A CB 1.018 19.966 19.000 -0.087 0.000 1.288 66 A HN 0.947 nan 8.150 nan 0.000 0.472 67 G N 0.708 109.467 108.800 -0.067 0.000 2.648 67 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.357 67 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.357 67 G C 0.111 174.964 174.900 -0.079 0.000 1.342 67 G CA 0.996 46.064 45.100 -0.053 0.000 0.978 67 G HN 0.884 nan 8.290 nan 0.000 0.532 93 K N 1.130 121.362 120.400 -0.281 0.000 2.159 93 K HA 0.440 4.760 4.320 -0.000 0.000 0.266 93 K C -1.461 174.897 176.600 -0.404 0.000 0.975 93 K CA -0.163 56.037 56.287 -0.145 0.000 0.865 93 K CB 1.109 33.574 32.500 -0.059 0.000 1.087 93 K HN -0.015 nan 8.250 nan 0.000 0.446 94 Y N 2.420 122.729 120.300 0.015 0.000 2.512 94 Y HA 0.447 4.997 4.550 -0.000 0.000 0.348 94 Y C 0.178 176.073 175.900 -0.007 0.000 0.990 94 Y CA -0.997 57.114 58.100 0.018 0.000 1.033 94 Y CB 2.262 40.743 38.460 0.034 0.000 1.259 94 Y HN 0.375 nan 8.280 nan 0.000 0.461 95 M N 0.911 120.609 119.600 0.164 0.000 2.745 95 M HA 0.485 4.965 4.480 -0.000 0.000 0.290 95 M C -1.445 175.040 176.300 0.308 0.000 1.262 95 M CA -0.720 54.650 55.300 0.117 0.000 0.795 95 M CB 2.742 35.373 32.600 0.052 0.000 1.758 95 M HN 0.680 nan 8.290 nan 0.000 0.461 96 H N 0.854 120.033 119.070 0.182 0.000 3.036 96 H HA 0.362 4.918 4.556 -0.000 0.000 0.295 96 H C -1.580 173.949 175.328 0.335 0.000 1.124 96 H CA -0.831 55.373 56.048 0.260 0.000 1.507 96 H CB 1.075 31.022 29.762 0.309 0.000 1.591 96 H HN 0.173 nan 8.280 nan 0.000 0.510 97 L N 3.086 124.522 121.223 0.355 0.000 2.350 97 L HA 0.241 4.581 4.340 -0.000 0.000 0.275 97 L C 0.344 177.326 176.870 0.187 0.000 1.099 97 L CA 0.050 55.056 54.840 0.278 0.000 0.808 97 L CB 0.868 43.017 42.059 0.151 0.000 1.149 97 L HN 0.475 nan 8.230 nan 0.000 0.442 98 K N 2.873 123.333 120.400 0.100 0.000 2.507 98 K HA 0.552 4.872 4.320 -0.000 0.000 0.253 98 K C -1.736 174.783 176.600 -0.135 0.000 0.969 98 K CA -0.406 55.725 56.287 -0.260 0.000 0.908 98 K CB 1.086 33.256 32.500 -0.551 0.000 1.127 98 K HN 0.393 nan 8.250 nan 0.000 0.437 99 V N 5.899 125.766 119.914 -0.078 0.000 2.357 99 V HA 0.329 4.449 4.120 -0.000 0.000 0.284 99 V C -0.222 175.926 176.094 0.091 0.000 1.018 99 V CA -0.969 61.361 62.300 0.051 0.000 0.841 99 V CB 0.705 32.582 31.823 0.089 0.000 0.991 99 V HN 0.649 nan 8.190 nan 0.000 0.437 100 F N 5.136 125.058 119.950 -0.046 0.000 2.429 100 F HA 0.553 5.080 4.527 -0.000 0.000 0.348 100 F C 0.348 176.144 175.800 -0.007 0.000 1.109 100 F CA 0.249 58.215 58.000 -0.057 0.000 1.232 100 F CB 0.659 39.626 39.000 -0.055 0.000 1.157 100 F HN 0.514 nan 8.300 nan 0.000 0.564 101 K N 4.471 124.206 120.400 -1.109 0.000 2.197 101 K HA 0.620 4.940 4.320 -0.000 0.000 0.247 101 K C -1.792 174.116 176.600 -1.154 0.000 1.077 101 K CA -0.855 54.961 56.287 -0.785 0.000 0.882 101 K CB 1.545 33.828 32.500 -0.363 0.000 1.396 101 K HN 0.715 nan 8.250 nan 0.000 0.482 102 L N 2.197 123.374 121.223 -0.077 0.000 2.317 102 L HA 0.338 4.678 4.340 -0.000 0.000 0.281 102 L C -1.757 175.091 176.870 -0.036 0.000 1.024 102 L CA -2.137 52.673 54.840 -0.049 0.000 0.810 102 L CB 1.700 43.758 42.059 -0.002 0.000 1.240 102 L HN 0.636 nan 8.230 nan 0.000 0.427 103 P HA -0.235 nan 4.420 nan 0.000 0.222 103 P C 1.125 178.418 177.300 -0.012 0.000 1.155 103 P CA 1.306 64.391 63.100 -0.024 0.000 0.890 103 P CB 0.052 31.740 31.700 -0.019 0.000 0.790 104 G N -0.806 107.991 108.800 -0.006 0.000 3.305 104 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.203 104 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.203 104 G C 0.139 175.044 174.900 0.008 0.000 1.168 104 G CA 0.151 45.253 45.100 0.003 0.000 1.411 104 G HN 0.355 nan 8.290 nan 0.000 0.524 105 N N -0.458 118.252 118.700 0.016 0.000 2.617 105 N HA 0.346 5.086 4.740 -0.000 0.000 0.263 105 N C -0.945 174.576 175.510 0.019 0.000 1.074 105 N CA -0.510 52.547 53.050 0.012 0.000 0.841 105 N CB 1.010 39.503 38.487 0.010 0.000 1.221 105 N HN 0.252 nan 8.380 nan 0.000 0.529 106 E N 1.593 121.801 120.200 0.014 0.000 2.413 106 E HA 0.287 4.637 4.350 -0.000 0.000 0.277 106 E C -1.453 175.151 176.600 0.008 0.000 0.958 106 E CA -0.656 55.759 56.400 0.025 0.000 0.779 106 E CB 1.626 31.361 29.700 0.058 0.000 1.278 106 E HN 0.423 nan 8.360 nan 0.000 0.456 107 D N 1.289 121.701 120.400 0.020 0.000 2.326 107 D HA 0.246 4.886 4.640 -0.000 0.000 0.251 107 D C -0.284 176.024 176.300 0.014 0.000 1.023 107 D CA -0.579 53.428 54.000 0.010 0.000 0.966 107 D CB 1.185 41.994 40.800 0.016 0.000 1.156 107 D HN 0.197 nan 8.370 nan 0.000 0.494 108 L N 1.167 122.391 121.223 0.003 0.000 2.628 108 L HA -0.004 4.336 4.340 -0.000 0.000 0.274 108 L C 0.030 176.930 176.870 0.050 0.000 1.209 108 L CA 0.509 55.356 54.840 0.012 0.000 0.930 108 L CB -0.173 41.887 42.059 0.002 0.000 1.183 108 L HN 0.065 nan 8.230 nan 0.000 0.492 109 V N 5.192 125.163 119.914 0.095 0.000 2.435 109 V HA 0.288 4.408 4.120 -0.000 0.000 0.290 109 V C 0.003 176.176 176.094 0.131 0.000 1.030 109 V CA -0.800 61.581 62.300 0.134 0.000 0.881 109 V CB 1.795 33.744 31.823 0.210 0.000 0.983 109 V HN 0.480 nan 8.190 nan 0.000 0.445 110 L N 5.546 126.835 121.223 0.110 0.000 2.356 110 L HA 0.302 4.642 4.340 -0.000 0.000 0.282 110 L C 1.446 178.393 176.870 0.128 0.000 1.132 110 L CA 0.633 55.544 54.840 0.119 0.000 0.923 110 L CB 0.746 42.883 42.059 0.130 0.000 1.278 110 L HN 0.864 nan 8.230 nan 0.000 0.436 111 T N 0.629 115.238 114.554 0.092 0.000 3.023 111 T HA 0.352 4.702 4.350 -0.000 0.000 0.266 111 T C 0.809 175.568 174.700 0.098 0.000 1.093 111 T CA 0.438 62.575 62.100 0.062 0.000 1.129 111 T CB -0.044 68.820 68.868 -0.006 0.000 0.899 111 T HN 0.634 nan 8.240 nan 0.000 0.491 112 G N 0.533 109.431 108.800 0.164 0.000 2.698 112 G HA2 0.565 4.525 3.960 -0.000 0.000 0.293 112 G HA3 0.565 4.525 3.960 -0.000 0.000 0.293 112 G C -2.073 173.061 174.900 0.390 0.000 1.437 112 G CA -1.185 44.094 45.100 0.299 0.000 0.852 112 G HN 0.395 nan 8.290 nan 0.000 0.499 113 Y N -1.315 119.150 120.300 0.275 0.000 2.482 113 Y HA 0.790 5.340 4.550 -0.000 0.000 0.334 113 Y C -0.660 175.246 175.900 0.011 0.000 1.091 113 Y CA -1.311 56.896 58.100 0.178 0.000 1.027 113 Y CB 0.996 39.518 38.460 0.103 0.000 1.306 113 Y HN 0.622 nan 8.280 nan 0.000 0.446 114 Q N 1.069 120.939 119.800 0.116 0.000 2.552 114 Q HA 0.354 4.694 4.340 -0.000 0.000 0.289 114 Q C -0.969 175.082 176.000 0.085 0.000 1.097 114 Q CA -1.133 54.637 55.803 -0.055 0.000 0.812 114 Q CB 1.562 30.155 28.738 -0.242 0.000 1.460 114 Q HN 0.784 nan 8.270 nan 0.000 0.452 115 D N 0.869 121.294 120.400 0.041 0.000 2.755 115 D HA -0.186 4.454 4.640 -0.000 0.000 0.228 115 D C -0.717 175.585 176.300 0.004 0.000 1.172 115 D CA 1.355 55.375 54.000 0.033 0.000 0.630 115 D CB -0.540 40.276 40.800 0.027 0.000 1.040 115 D HN 0.268 nan 8.370 nan 0.000 0.418 116 K N 0.038 120.429 120.400 -0.015 0.000 2.095 116 K HA 0.350 4.670 4.320 -0.000 0.000 0.252 116 K C 0.526 177.147 176.600 0.036 0.000 0.977 116 K CA -0.693 55.546 56.287 -0.081 0.000 0.900 116 K CB 1.013 33.297 32.500 -0.360 0.000 1.060 116 K HN 0.018 nan 8.250 nan 0.000 0.449 117 N N 0.934 119.606 118.700 -0.046 0.000 2.445 117 N HA -0.003 4.737 4.740 -0.000 0.000 0.264 117 N C 0.953 176.225 175.510 -0.397 0.000 1.227 117 N CA -0.187 52.793 53.050 -0.117 0.000 0.963 117 N CB 0.902 39.335 38.487 -0.089 0.000 1.188 117 N HN 0.419 nan 8.380 nan 0.000 0.491 118 K N 0.641 120.558 120.400 -0.804 0.000 2.147 118 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 118 K C -0.309 176.046 176.600 -0.408 0.000 1.049 118 K CA 1.551 57.153 56.287 -1.142 0.000 0.936 118 K CB 0.064 31.971 32.500 -0.989 0.000 0.722 118 K HN 0.541 nan 8.250 nan 0.000 0.446 119 D N 0.861 121.120 120.400 -0.234 0.000 2.368 119 D HA 0.036 4.676 4.640 -0.000 0.000 0.218 119 D C -0.623 175.652 176.300 -0.040 0.000 1.112 119 D CA 0.009 53.946 54.000 -0.105 0.000 0.834 119 D CB 0.275 41.028 40.800 -0.078 0.000 0.953 119 D HN 0.076 nan 8.370 nan 0.000 0.505 120 D N 1.908 122.295 120.400 -0.021 0.000 2.363 120 D HA -0.052 4.588 4.640 -0.000 0.000 0.263 120 D C 0.145 176.535 176.300 0.150 0.000 1.258 120 D CA 0.220 54.261 54.000 0.070 0.000 0.907 120 D CB 0.473 41.309 40.800 0.060 0.000 1.107 120 D HN 0.183 nan 8.370 nan 0.000 0.495 121 E N 3.215 123.466 120.200 0.086 0.000 2.417 121 E HA -0.004 4.346 4.350 -0.000 0.000 0.261 121 E C -0.213 176.425 176.600 0.064 0.000 1.000 121 E CA -0.279 56.148 56.400 0.046 0.000 0.919 121 E CB 0.443 30.153 29.700 0.016 0.000 0.955 121 E HN 0.417 nan 8.360 nan 0.000 0.455 122 L N 5.955 127.150 121.223 -0.047 0.000 2.600 122 L HA 0.084 4.424 4.340 -0.000 0.000 0.278 122 L C 0.611 177.432 176.870 -0.083 0.000 1.139 122 L CA -0.021 54.721 54.840 -0.163 0.000 0.933 122 L CB -0.594 41.344 42.059 -0.201 0.000 1.266 122 L HN 0.683 nan 8.230 nan 0.000 0.471 123 T N -0.007 114.561 114.554 0.024 0.000 2.862 123 T HA 0.647 4.997 4.350 -0.000 0.000 0.276 123 T C 0.359 175.011 174.700 -0.080 0.000 0.974 123 T CA -0.541 61.556 62.100 -0.004 0.000 0.966 123 T CB 1.719 70.642 68.868 0.093 0.000 1.072 123 T HN 0.474 nan 8.240 nan 0.000 0.538 124 G N 0.181 108.876 108.800 -0.174 0.000 2.388 124 G HA2 0.661 4.621 3.960 -0.000 0.000 0.330 124 G HA3 0.661 4.621 3.960 -0.000 0.000 0.330 124 G C -1.073 173.872 174.900 0.075 0.000 1.142 124 G CA -1.131 43.739 45.100 -0.383 0.000 0.908 124 G HN 0.838 nan 8.290 nan 0.000 0.473 125 F N 0.000 120.077 119.950 0.211 0.000 2.286 125 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 125 F CA 0.000 58.096 58.000 0.161 0.000 1.383 125 F CB 0.000 39.080 39.000 0.133 0.000 1.145 125 F HN 0.000 nan 8.300 nan 0.000 0.574